GENERAL INFO

Title: 000276553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.786535240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4154 6.6393 3.1460 7.7338

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9942 -102.2889 -100.6878 -18.7146 -2.1698 -5.8149

JOB |

Energies

Energy Value Units
SCF Done: -783.786521060 Eh
Zero-point correction 0.254311 Eh
Thermal correction to Energy 0.271090 Eh
Thermal correction to Enthalpy 0.272034 Eh
Thermal correction to Gibbs Free Energy 0.208625 Eh
Sum of electronic and zero-point Energies -783.532210 Eh
Sum of electronic and thermal Energies -783.515431 Eh
Sum of electronic and thermal Enthalpies -783.514487 Eh
Sum of electronic and thermal Free Energies -783.577896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2793 -7.5703 -0.9283 7.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9711 -110.4970 -98.2675 15.9588 -2.0819 -1.7528

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